2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol

C23H22ClN5O — CID 143598085

IUPAC2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESOc1c(Cl)cccc1-c1cnn2ccc(Nc3ccc(N4CCCCC4)cc3)nc12
InChIInChI=1S/C23H22ClN5O/c24-20-6-4-5-18(22(20)30)19-15-25-29-14-11-21(27-23(19)29)26-16-7-9-17(10-8-16)28-12-2-1-3-13-28/h4-11,14-15,30H,1-3,12-13H2,(H,26,27)
InChIKeyADHHGBBLNOGLOL-UHFFFAOYSA-N
MW419.92 g/mol
LogP5.49
Rot. Bonds4

About 2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol

2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol (PubChem CID 143598085) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
PubChem CID143598085
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESOc1c(Cl)cccc1-c1cnn2ccc(Nc3ccc(N4CCCCC4)cc3)nc12
InChIInChI=1S/C23H22ClN5O/c24-20-6-4-5-18(22(20)30)19-15-25-29-14-11-21(27-23(19)29)26-16-7-9-17(10-8-16)28-12-2-1-3-13-28/h4-11,14-15,30H,1-3,12-13H2,(H,26,27)
InChIKeyADHHGBBLNOGLOL-UHFFFAOYSA-N
XLogP5.49
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.92
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(7-(8-Azabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-chlorophenol
CID 44225813
4-(2-Anilino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,6-dimethylphenol
CID 141301379
5-(4-amino-1-((piperidin-3-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenol
CID 24905299
5-(4-amino-1-((piperidin-4-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-chloropheno
CID 24905303
5-[4-Amino-1-(2-piperidin-3-ylethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
CID 52943394
4-Chloro-3-[[1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
CID 145980843
4-[1-[8-Chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]piperidin-4-yl]phenol
CID 156019582
4-Chloro-2-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenol
CID 135750243
4-[4-[7-(Pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenol
CID 137656503
2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichloro-phenol
CID 135502271
2-[(E)-[6-amino-7-ethyl-4-(ethylamino)-2H-pyrazolo[3,4-b]pyridin-7-ium-3-yl]iminomethyl]-4,6-dichlorophenol chloride
CID 135502270
4-[5-(3-Chloro-4-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 59662485

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The IUPAC name of 2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol (CID 143598085) is 2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol.
What is the SMILES notation for 2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The canonical SMILES for 2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol is Oc1c(Cl)cccc1-c1cnn2ccc(Nc3ccc(N4CCCCC4)cc3)nc12.
What is the InChIKey of 2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The InChIKey is ADHHGBBLNOGLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c24-20-6-4-5-18(22(20)30)19-15-25-29-14-11-21(27-23(19)29)26-16-7-9-17(10-8-16)28-12-2-1-3-13-28/h4-11,14-15,30H,1-3,12-13H2,(H,26,27).
What are the key properties of 2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol has a molecular weight of 419.92 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[5-(4-piperidin-1-ylanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenol is sourced from PubChem (CID 143598085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).